PhysChem*

Aqueous (Water) Solubility Module

Calculates pH dependent aqueous solubility, intrinsic solubility, and solubility of the chemical dissolved in pure (unbuffered) water at 25°C and zero ionic strength; along with the equilibrium pH of the solution

The model is trainable with experimental values to improve predictions for proprietary chemical space

Absolv Module

ADME

Blood Brain Barrier Permeation Module

The blood-brain barrier (BBB) permeation model in ACD/Labs software provides a comprehensive evaluation of the permeation potential of candidate compounds. While prediction cannot replace experimentation, this module allows compounds to be ranked according to their passive transport across the BBB, based on the following information:

Predictions of:

Rate of passive diffusion/permeability (logPS)

Extent of BBB permeation (logBB)—steady-state distribution ratio of a compound between brain tissue and plasma

Brain/plasma equilibration rate (PS * fu, brain)

Alerts for compounds likely to undergo transport across the BBB barrier by carrier mediated mechanisms

Maximum Recommended Daily Dose Module

Oral Bioavailability Module

The oral bioavailability model uses a combination of probabilistic and mechanistic modeling techniques to predict oral bioavailability from structure, and relies on a number of other ACD/Labs prediction algorithms and experimental data sets. Results are provided as a quantitative prediction of bioavailability after oral administration (%F) of a dose defined by the user.

Predict a number of endpoints that affect oral bioavailability:

Solubility (dose/solubility ratio)

Stability in acidic media

Intestinal membrane permeability by passive or active transport (with a summary of transporters where relevant)

P-gp efflux

First pass metabolism in the liver

View up to 5 of the most similar structures from the internal training set, with experimental results and literature references

Passive Absorption Module

Human Intestinal Absorption (HIA) and solubility are two key factors that affect oral bioavailability. The Passive Absorption model predicts the human intestinal permeability of drugs, taking into account trans-cellular and para-cellular routes, and ionization-specific differences in permeation rates. Predictions are based on mechanistic models that use a number of physicochemical parameters, including lipophilicity and ionization, as inputs. The model outputs the following calculated parameters:

The extent of Human Intestinal Absorption (HIA) in terms of passive transport across the intestine(not affected by any side processes such as limited solubility/dissolution, variable oral dose, chemical stability, active transport, and first pass metabolism in gut or liver), indicating percentage contribution from transcellular and paracellular route.

P-gp Specificity Module

P-glycoprotein (P-gp) is a clinically relevant efflux transporter that extrudes compounds from a large variety of cells. Its function has been associated with the drugs' absorption, distribution, excretion, CNS effects, multidrug resistance (MDR). P-gp transports a variety of natural compounds and drugs of different therapeutic areas.

Rapid identification of drug candidates that are P-gp substrates and/or inhibitors is possible using P-gp specificity model. Filtering and exclusion of P-gp substrates/inhibitors from huge 'in-house' libraries of synthesized compounds or virtual libraries is possible, followed by exclusion of such compounds from further development. P-gp specificity model may serve as an initial screen that could replace screening test based on P-gp ATPase activity measurements and partially replace expensive experiments with P-gp expressing cell monolayers and P-gp knock-out animals.

PK Explorer Module

Estimates a number of parameters determining the pharmacokinetic profile of your compounds by using a set of differential equations from a multi-compartment model describing the organism of an average statistical human:

Regioselectivity of Metabolism Module

The CYP Regioselectivity model is able to provide valuable insights into a compound's metabolic profile early in the drug discovery process when little or no experimental information is available, and labor intensive investigation of each compound in the screening process is prohibited by the large number of compounds involved.

Add custom models and in-house prediction algorithms to core Percepta modules by connecting to an existing web service using an XML protocol, or in the form of a DLL.

Evaluate accuracy of prediction with features such as reliability index, and experimental values for similar structures in the database

Sub-structure highlighting indicates contributing structural features

Modify lead structures for an optimal property profile

Deployment Options for Molecular Property Calculations on the Percepta Platform

ACD/Labs offers a number of deployment options for our physicochemical, ADME, and toxicity predictors:

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Desktop/Thick client

Software installations for individual computers with a graphical user interface. Full physicochemical, ADME and toxicity calculator modules are available (with training capabilities) including the PhysChem Profiler bundle.

Batch

Screen tens of thousands of compounds with minimal user intervention—compatible with Microsoft Windows and Linux operating systems (OS). Plug-in to corporate intranets or workflow tools such as Pipeline Pilot.

Procter & Gamble employs the Percepta platform to replace physicochemical property values derived from physical laboratory experiments, with in silico predictions. Read how Percepta helps chemists and formulators work more efficiently, and assists in decision-making.Watch on Demand

Percepta Portal is a scalable web application that may be easily integrated into your in-house environment. It offers the power of parallel computing, and effortless maintenance and deployment.Read more

Machine Learning

Thousands of scientists are already benefiting from the machine learning capabilities of ACD/Labs' molecular property calculators and predictors.

Use curated experimental data to expand the training database and the applicability domain of the models. Trainable modules enable the relevance of ACD/Labs’ algorithms to be expanded to novel chemical space not represented in any commercially available products.

Model training and application of training data does not require an understanding of programming and is easily accessible and applicable.

What to look for in molecular property calculators

Broad and/or relevant chemical space coverage—when working with known chemicals choose predictors with broad chemical space coverage. If you are working with novel compounds they will not be represented in datasets of commercially available calculators. Some models may cover more relevant chemical space, however. Evaluate software with compounds for which you have reliable experimental data.

Trainability—if you are working in a niche chemical space or with patent protected compounds look for prediction algorithms that you can train with reliable experimental data—those with machine learning built in.

Capability to assess prediction reliability and accuracy—no calculator will give perfect results for every compound. Choose software that gives you information about the structures/chemical features on which the result is based, or provides an indication of the accuracy of the result (or calculation error).

Why use molecular property calculators and predictors?

The behavior of a molecule in the human body, or any environment, is governed by the molecular properties of that structure. PhysChem and ADME predictors and calculators enable scientists to anticipate how chemical structure affects the performance of a molecule as a drug, pesticide, herbicide, or pollutant etc. Toxicity prediction helps scientists assess potential risk.

In R&D, calculators and predictors of molecular properties help:

Reduce the scope and number of experiments

Find better novel compounds

Shorten the design phase

Increase pre-clinical success rates

Ready to learn more?

Contact us to request a demonstration of our software, or to answer any questions you may have.